GENERAL INFO

Title: opt_freq_anion_10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427778
Program: Orca 6.0.1 - RELEASE
Author: Renningholtz, Tim
Formula: C13H17O5
Calculation type: Geometry optimization Minimum
Method: DFT ( wb97m-d4rev )
Calculation type: Single point
Method: DFT ( wb97m-d4rev )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
O1 C2 1.258855
C2 C4 1.522463
C2 O3 1.258608
C4 C5 1.389040
C4 C18 1.389045
C5 H19 1.077004
C5 C6 1.389482
C6 O7 1.362197
C6 C10 1.394011
O7 C8 1.434427
C8 C9 1.507396
C8 H20 1.091410
C8 H21 1.091406
C9 H22 1.089715
C9 H24 1.089610
C9 H23 1.089681
C10 O11 1.377711
C10 C14 1.394048
O11 C12 1.443625
C12 C13 1.506343
C12 H25 1.091679
C12 H26 1.091612
C13 H29 1.089783
C13 H28 1.089889
C13 H27 1.089881
C14 C18 1.389461
C14 O15 1.362061
O15 C16 1.434281
C16 H31 1.091487
C16 H30 1.091487
C16 C17 1.507453
C17 H33 1.089707
C17 H32 1.089608
C17 H34 1.089683
C18 H35 1.076976

Solvation input

CPCM Dielectric -0.13483932842151Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -882.43538336039717 Eh
Nuclear Repulsion 1350.75706546966626 Eh
Electronic Energy -2233.07150851656570 Eh
One Electron Energy -3903.63508821370715 Eh
Two Electron Energy 1670.56357969714168 Eh
Potential Energy -1761.93267890010384 Eh
Kinetic Energy 879.49729553970656 Eh
Virial Ratio 2.00334064451999

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 11.427493627 -7.440501270 3.986992357
y -18.912893083 12.700711455 -6.212181628
z 0.732736764 -0.802260108 -0.069523344
μ [Debye] 18.763246064

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -882.43538336 Eh
Dispersion correction -0.04654262 Eh
Final Single Point Energy -882.48513271 Eh
CPCM Dielectric -0.13483933 Eh
Nuclear Repulsion 1350.75706547 Eh
Zero point vibrational energy 0.28466048 Eh
Total enthalpy -882.18042964 Eh
Final Gibbs free energy -882.24598044 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
O1 C2 1.258855
C2 C4 1.522463
C2 O3 1.258608
C4 C5 1.389040
C4 C18 1.389045
C5 H19 1.077004
C5 C6 1.389482
C6 O7 1.362197
C6 C10 1.394011
O7 C8 1.434427
C8 C9 1.507396
C8 H20 1.091410
C8 H21 1.091406
C9 H22 1.089715
C9 H24 1.089610
C9 H23 1.089681
C10 O11 1.377711
C10 C14 1.394048
O11 C12 1.443625
C12 C13 1.506343
C12 H25 1.091679
C12 H26 1.091612
C13 H29 1.089783
C13 H28 1.089889
C13 H27 1.089881
C14 C18 1.389461
C14 O15 1.362061
O15 C16 1.434281
C16 H31 1.091487
C16 H30 1.091487
C16 C17 1.507453
C17 H33 1.089707
C17 H32 1.089608
C17 H34 1.089683
C18 H35 1.076976

Solvation input

CPCM Dielectric -0.14763172623663Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -882.48879453073346 Eh
Nuclear Repulsion 1348.95386439168919 Eh
Electronic Energy -2231.30890654857058 Eh
One Electron Energy -3900.32570413673784 Eh
Two Electron Energy 1669.01679758816726 Eh
Potential Energy -1761.87058596160205 Eh
Kinetic Energy 879.38179143086870 Eh
Virial Ratio 2.00353316742528

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 11.427493627 -7.420674630 4.006818998
y -18.912893083 12.664034166 -6.248858917
z 0.732736764 -0.800545537 -0.067808773
μ [Debye] 18.868880296

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -882.48879453 Eh
Dispersion correction -0.04654262 Eh
Final Single Point Energy -882.53533715 Eh
CPCM Dielectric -0.14763173 Eh
Nuclear Repulsion 1348.95386439 Eh

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